The CASINO forum

Hi Prof Towler

Thanks

Hi Prof Towler
Yes I have studied the manual (section 8.8)
it says 'If blip convert in the pw2casino.dat file
is F, a pwfn.data file is produced'
I changed the pw2casino.dat file as the manual mentioned
but it produces the bwfn.data!!!!!
Would you please guide me more.
Thanks

Hi Prof Towler Yes I have studied the section 8.8 of the manual but I do not understand the meaning of the expression 'To change what is produced (pwfn.data, bwfn.data etc..) change the options in the pw2casino.dat file.' in the README file of the PWSCF directory in CASINO. Here is the copy of the R...

Hi Prof Towler I run the command 'runpwscf --qmc' and the bwfn.data.b1 is generated but as mentioned in the manual we can obtain other formats of wave function like pwfn.data would you please let me know how can I change the pw2casino.dat or what should I write instead of blip-converts and ... in th...

Dear Prof Tower
Thank you very much.

Hi Prof Towler,
I know about the effect of random numbers and . . . but I mean these results have
different variance and energy minimum !
one of them has minimum variance and the other
has minimum energy. Is this correct? what should we infer from these results?

Hi Prof Towler, the results (optimized correlation .out0, 1, 2, ..) are not the same as the defaulte correlation.data for this example. Also I optimized the considered example by minimizing the energy(emin method, the attached file) but the results are out of orders. The results are: VE v0.50: Scrip...

Hi Prof. Towler I optimized the Jastrow factors (the attached file) for one of the examples of CASINO (crystal/pw/silicon/222G) but the results are not the same as the real correlation.data for this example. Also I am wondering which of the correlation.out is the main result since one of them has th...

I am working with CASINO code. While studying the manual it is not easy for me to understand how to make the cut off or parameter values (expansion coefficients) in the correlation.data file in CASINO. Also I run the examples without this file and it runs with the default Jastrow factor which I can ...